(2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid
PubChem CID: 71746628
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| Compound Synonyms | CHEMBL2407423 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C20H31N3O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSQGGVXWVLMSPQ-MDYKANHUSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.524 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.137 |
| Compound Name | (2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 473.201 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 473.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.41456980000000143 |
| Inchi | InChI=1S/C20H31N3O10/c1-9-4-11(33-18(9)30)5-12(17(28)29)13-7-23(20(21)22-13)6-10(24)2-3-31-19-16(27)15(26)14(25)8-32-19/h4,10-16,19,24-27H,2-3,5-8H2,1H3,(H2,21,22)(H,28,29)/t10?,11-,12+,13-,14+,15-,16+,19-/m0/s1 |
| Smiles | CC1=C[C@H](OC1=O)C[C@H]([C@@H]2CN(C(=N2)N)CC(CCO[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all